PC-Compounds ::= { { id { id cid 2104373 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, s, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 19, 21, 26, 13, 17, 10, 12, 27, 18, 19, 20, 8, 19, 20, 10, 11, 14, 13, 12, 17, 16, 15, 28, 29, 30, 31, 32, 33, 34, 35, 23, 22, 36, 37, 21, 24, 38, 39, 40, 41, 42, 43, 25, 44, 26, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 70014, 10, -4 }, { 71334, 10, -4 }, { 65855, 10, -4 }, { 34013, 10, -4 }, { 40823, 10, -4 }, { 65401, 10, -4 }, { 81228, 10, -4 }, { 80183, 10, -4 }, { 45823, 10, -4 }, { 48913, 10, -4 }, { 35823, 10, -4 }, { 32733, 10, -4 }, { 58424, 10, -4 }, { 51701, 10, -4 }, { 60503, 10, -4 }, { 23222, 10, -4 }, { 29945, 10, -4 }, { 55456, 10, -4 }, { 72093, 10, -4 }, { 70401, 10, -4 }, { 66334, 10, -4 }, { 49578, 10, -4 }, { 2, 10, 0 }, { 56552, 10, -4 }, { 55507, 10, -4 }, { 64643, 10, -4 }, { 40823, 10, -4 }, { 56717, 10, -4 }, { 55345, 10, -4 }, { 46685, 10, -4 }, { 54307, 10, -4 }, { 5964, 10, -3 }, { 21306, 10, -4 }, { 17326, 10, -4 }, { 25138, 10, -4 }, { 57165, 10, -4 }, { 49884, 10, -4 }, { 44562, 10, -4 }, { 45934, 10, -4 }, { 54594, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 51945, 10, -4 }, { 50138, 10, -4 }, { 65932, 10, -4 } }, y { { 4201, 10, -4 }, { -39468, 10, -4 }, { 23764, 10, -4 }, { 46899, 10, -4 }, { 14285, 10, -4 }, { -13012, 10, -4 }, { -9648, 10, -4 }, { -19593, 10, -4 }, { 29674, 10, -4 }, { 20163, 10, -4 }, { 29674, 10, -4 }, { 20163, 10, -4 }, { 17073, 10, -4 }, { 37764, 10, -4 }, { 7291, 10, -4 }, { 17073, 10, -4 }, { 37764, 10, -4 }, { -11966, 10, -4 }, { -558, 10, -3 }, { -21672, 10, -4 }, { -30808, 10, -4 }, { -20057, 10, -4 }, { 36718, 10, -4 }, { -32887, 10, -4 }, { -42832, 10, -4 }, { -46899, 10, -4 }, { 8085, 10, -4 }, { 34119, 10, -4 }, { 4278, 10, -3 }, { 41408, 10, -4 }, { 7075, 10, -4 }, { 1152, 10, -4 }, { 22969, 10, -4 }, { 15157, 10, -4 }, { 11176, 10, -4 }, { -6007, 10, -4 }, { -9249, 10, -4 }, { -16412, 10, -4 }, { -25073, 10, -4 }, { -23701, 10, -4 }, { 42884, 10, -4 }, { 3607, 10, -3 }, { 30552, 10, -4 }, { -28738, 10, -4 }, { -45932, 10, -4 }, { -52964, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 21, 24, 25 }, aid2 { 21, 26, 10, 12, 19, 20, 8, 19, 20, 10, 11, 12, 24, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 535, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB000600000000000000000000000000162C480000000 0000000000000001F800001E04180000000C0CC5DF04B39197CD9008AE03A672640093D0AB6708 B05DD939B844D88828FAE09DB1840188609802E8C9471C8B003E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(2- thienyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thi ophen-2-yl-1,2,4-triazol-3-yl)thio]ethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethy l-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thi ophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-t hiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(2- thienyl)-1,2,4-triazol-3-yl]thio]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H20N4O2S2/c1-5-22-17(14-7-6-8-25-14)20-21-18(2 2)26-9-13(24)16-10(2)15(12(4)23)11(3)19-16/h6-8,19H,5,9H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KXYHSWVNVDYDNH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.10276824" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H20N4O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C(=NN=C1SCC(=O)C2=C(C(=C(N2)C)C(=O)C)C)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C(=NN=C1SCC(=O)C2=C(C(=C(N2)C)C(=O)C)C)C3=CC=CS3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 134, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.10276824" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }